3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C30H34N6O5S — CID 135327148

About 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327148) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327148
• Molecular Formula: C30H34N6O5S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.23
• IUPAC Name: 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: CCCS(=O)(=O)Nc1c(C)ccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(C)ccc12
• InChI: InChI=1S/C30H34N6O5S/c1-4-17-42(39,40)35-26-19(2)9-12-23-22(26)11-10-20(3)27(23)41-28-24(8-5-14-31-28)25-13-15-32-29(34-25)33-21-7-6-16-36(18-21)30(37)38/h5,8-15,21,35H,4,6-7,16-18H2,1-3H3,(H,37,38)(H,32,33,34)
• InChIKey: DVISHCJZZTWEHF-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327148) is 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is CCCS(=O)(=O)Nc1c(C)ccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(C)ccc12.

What is the InChIKey of 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is DVISHCJZZTWEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5S/c1-4-17-42(39,40)35-26-19(2)9-12-23-22(26)11-10-20(3)27(23)41-28-24(8-5-14-31-28)25-13-15-32-29(34-25)33-21-7-6-16-36(18-21)30(37)38/h5,8-15,21,35H,4,6-7,16-18H2,1-3H3,(H,37,38)(H,32,33,34).

What are the key properties of 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 590.71 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2,6-dimethyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).